3-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 378020
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,22-8-10-25-11-9-22)15-21-7-6-17(14-21)12-16-4-3-5-18(13-16)19(23)24/h3-5,13,17H,6-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: MRBXKEUJAQAXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8119442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09456957
• LogD (pH = 7.4): -0.037732244
• Log P: -0.038638227
• 摩尔折射率: 100.1035 cm^3
• 极化性: 38.80083 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6